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/*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2020 Martin Brehm
2012-2020 Martin Thomas
2016-2020 Sascha Gehrke
Please cite: J. Chem. Phys. 2020, 152 (16), 164105. (DOI 10.1063/5.0005078 )
J. Chem. Inf. Model. 2011, 51 (8), 2007-2023. (DOI 10.1021/ci200217w )
This file was written by Martin Brehm.
---------------------------------------------------------------------------
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
*****************************************************************************/
#ifndef REACTIVE_H
#define REACTIVE_H
// This must always be the first include directive
#include "config.h"
#include <vector>
#include "xdvector3.h"
#include "xdvec3array.h"
#include "xdmatrix3.h"
class CReactiveRingBuffer {
public:
CReactiveRingBuffer();
~CReactiveRingBuffer();
void Init(int depth, int atomcount);
void PushFrame(const CxDVec3Array &va);
void PushCellMatrix(const CxDMatrix3 &m);
void PushCellVector(double x, double y, double z);
const CxDVector3 & Get(int atom, int depth) const {
int t = m_iCurrentPos - depth;
if (t < 0)
t += m_iDepth;
return m_vaaCoords[atom][t];
}
int m_iCurrentPos;
int m_iDepth;
int m_iAtomCount;
std::vector<std::vector<CxDVector3> > m_vaaCoords;
std::vector<CxDMatrix3> m_maCellMatrix;
std::vector<CxDVector3> m_vaCellVector;
};
class CReactiveEngine {
public:
CReactiveEngine();
~CReactiveEngine();
void Parse();
bool m_bFirst;
int m_iBondPersist;
};
#endif
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